CID 174127377

C61H60BN2O — CID 174127377

IUPAC—
SMILESCc1cc(C(C)(C)C)ccc1N1c2cc3oc4cc5c(cc4c3cc2[B]c2c(-c3ccc4ccccc4c3Nc3ccc(C(C)(C)C)cc3)cc3ccccc3c21)C(C)(C)CCC5(C)C
InChIInChI=1S/C61H60BN2O/c1-36-30-40(59(5,6)7)23-27-51(36)64-52-35-54-46(45-32-48-49(34-53(45)65-54)61(10,11)29-28-60(48,8)9)33-50(52)62-55-47(31-38-17-13-15-19-43(38)57(55)64)44-26-20-37-16-12-14-18-42(37)56(44)63-41-24-21-39(22-25-41)58(2,3)4/h12-27,30-35,63H,28-29H2,1-11H3
InChIKeyHCKKIRIBZMNBPR-UHFFFAOYSA-N
MW847.98 g/mol
LogP15.99
Rot. Bonds4

About CID 174127377

CID 174127377 (PubChem CID 174127377) has the molecular formula C61H60BN2O and a molecular weight of 847.98 g/mol.

Molecular Properties

Compound NameCID 174127377
PubChem CID174127377
Molecular FormulaC61H60BN2O
Molecular Weight847.98 g/mol
Exact Mass847.48
IUPAC Name—
SMILESCc1cc(C(C)(C)C)ccc1N1c2cc3oc4cc5c(cc4c3cc2[B]c2c(-c3ccc4ccccc4c3Nc3ccc(C(C)(C)C)cc3)cc3ccccc3c21)C(C)(C)CCC5(C)C
InChIInChI=1S/C61H60BN2O/c1-36-30-40(59(5,6)7)23-27-51(36)64-52-35-54-46(45-32-48-49(34-53(45)65-54)61(10,11)29-28-60(48,8)9)33-50(52)62-55-47(31-38-17-13-15-19-43(38)57(55)64)44-26-20-37-16-12-14-18-42(37)56(44)63-41-24-21-39(22-25-41)58(2,3)4/h12-27,30-35,63H,28-29H2,1-11H3
InChIKeyHCKKIRIBZMNBPR-UHFFFAOYSA-N
XLogP15.99
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.98
LogP ≤ 515.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 174127363
CID 174127363
CID 174018047
CID 174018047
19-(4-tert-butyl-2-methylphenyl)-35-(9,9-dimethylfluoren-2-yl)-8,8,11,11,22-pentamethyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.028,33]hexatriaconta-2,4(16),5,7(12),13,17,20,22,24(36),25(34),26,28,30,32-tetradecaene
CID 174127456
CID 174114150
CID 174114150
CID 174127687
CID 174127687
CID 174018386
CID 174018386
CID 174122267
CID 174122267
CID 174018023
CID 174018023
CID 174014741
CID 174014741
CID 174133031
CID 174133031
CID 174120884
CID 174120884
18,25-ditert-butyl-21-(4-tert-butyl-2-methylphenyl)-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
CID 167385169

Frequently Asked Questions

What is the IUPAC name of CID 174127377?
The IUPAC name of CID 174127377 (CID 174127377) is not available.
What is the SMILES notation for CID 174127377?
The canonical SMILES for CID 174127377 is Cc1cc(C(C)(C)C)ccc1N1c2cc3oc4cc5c(cc4c3cc2[B]c2c(-c3ccc4ccccc4c3Nc3ccc(C(C)(C)C)cc3)cc3ccccc3c21)C(C)(C)CCC5(C)C.
What is the InChIKey of CID 174127377?
The InChIKey is HCKKIRIBZMNBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H60BN2O/c1-36-30-40(59(5,6)7)23-27-51(36)64-52-35-54-46(45-32-48-49(34-53(45)65-54)61(10,11)29-28-60(48,8)9)33-50(52)62-55-47(31-38-17-13-15-19-43(38)57(55)64)44-26-20-37-16-12-14-18-42(37)56(44)63-41-24-21-39(22-25-41)58(2,3)4/h12-27,30-35,63H,28-29H2,1-11H3.
What are the key properties of CID 174127377?
CID 174127377 has a molecular weight of 847.98 g/mol, XLogP of 15.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174127377 is sourced from PubChem (CID 174127377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).